MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03218394

Type: Ionized
Formula: C₁₉H₂₃N₄O+

SMILES:

O=C(NCCC[NH2+]CCN)c1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C19H22N4O/c20-9-12-21-10-4-11-22-19(24)16-7-3-6-15-13-14-5-1-2-8-17(14)23-18(15)16/h1-3,5-8,13,21H,4,9-12,20H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0138 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -3.60191	SlogP: 1.03	Reactive groups: 0

Topological Properties
Globularity: 0.0467326	Sterimol/B1: 2.45246	Sterimol/B2: 3.3763	Sterimol/B3: 3.80813
Sterimol/B4: 9.73291	Sterimol/L: 17.3574

Surface and Volume Properties
Accessible surface: 623.714	Positive charged surface: 427.799	Negative charged surface: 183.664	Volume: 330.625
Hydrophobic surface: 466.032	Hydrophilic surface: 157.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03218393
PUBCHEM-ZINC05162863